The silica with the highest content in sandstone was taken as the main research object. The SiO₂ surfaces underwent hydroxyl (—OH) and methyl (—CH₃) treatments to represent the hydrophilic and hydrophobic walls, respectively. LAMMPS software was utilized to implement molecular dynamics simulations and replicate the process of supercritical CO₂ extraction of crude oil components. The results indicate that the temperature is 333.15 K and the pressure is 20 MPa. The hydroxylated silica surface extracted 5.07% more saturated hydrocarbon molecules using supercritical CO₂ compared to the methylated silica surface. The interaction energy between the oil components and the two wall surfaces is mutually attractive. The interaction energy of saturated hydrocarbon molecules decreases by 77.52% for hydroxylated silica surface and 46.04% for methylated silica surface, respectively. Additionally, the interaction energy of methylated silica on saturated hydrocarbon is greater than that of the hydroxylated silica surface. It is important to note that carbon dioxide easily extracts saturated hydrocarbons with short molecular chains. The diffusion coefficients of crude oil components under two surface conditions are saturated hydrocarbons > resins > aromatic hydrocarbons > asphaltenes.