The failure mechanism of molybdenum disulfide thin-film lubrication under the reciprocating motion of space rolling bearings remains unclear. This study proposed a method to analyze the thin-film lubrication process using molecular dynamics. A friction atomic model of the single-layer molybdenum disulfide film was established. The reciprocating oscillation simulation of the molybdenum disulfide film was carried out based on two important factors affecting space rolling bearing: load and ambient temperature, focusing on friction, adhesion, and wear. Simulation results reveal that friction of the Fe-Ni-Cr alloy probe on the single-layer molybdenum disulfide film exhibits stick-slip motion. The probe’s friction within the range of 20~100 nN does not induce wear on the film; however, it enhances the film’s lubrication performance during reciprocating motion. Starting from 200 nN, the probe’s friction process causes wear on the film, leading to a continuous increase in friction coefficient during reciprocating motion and a decrease in lubricating performance. The load limit for a single-layer film is found to be 400 nN, beyond which the probe pierces the film and contacts the substrate, resulting in rapid wear and loss of lubrication effect. Ambient temperature below 1 773.15 K has no significant effect on the film’s lubrication effect. However, above this temperature, the film boundary starts to melt slowly. Upon reaching the melting point of molybdenum disulfide, the film's melting speed accelerates, leading to a loss of lubricating effect. Conclusions drawn from the study are as follows: The contact load of the molybdenum disulfide monolayer film exhibits excellent wear resistance and lubricity below 8 GPa; in the event of film damage, repeated friction processes can improve lubricating performance; the two-dimensional layered structure significantly influences the lubricating properties of the monolayer molybdenum disulfide film, and exposure to high temperature and heavy load can damage the film's layered structure.