The adsorption characteristics of the lubricating oil near the solid surface play crucial roles in the lubricating performance. In this paper, the molecular dynamics simulation implemented by MS software was carried out to reveal the adsorption properties of different lubricants on Fe2O3 surfaces. Several kinds of lubricating oil molecules were employed, namely, n-eicosane, 2, 6, 11, 15-tetramethylhexadecane, 2-decyldecahydronaphthalene and tetradecylcyclohexane. The results show that 2, 6, 11, 15-tetramethylhexadecane and 2-decyldecahydronaphthalene are relatively more favorable as the lubricant components. This is because they both have relatively high adsorption density, low molecular diffusivity and large adsorption energy. These results can provide a theoretical basis for the selection of future lubricant components as well as lubricant performance enhancement for blending.