To further increase the slider flying stability, thereby enhancing capacity of hard disk drives, the effects of DLC (diamond like carbon) layer roughness, function group ratio and the number of hydroxyl within one lubricant molecule on lubricant transfer and lubricant distribution on the disk surface are investigated by molecular dynamics simulation, and the results indicate that the lubricant transfer behavior can be improved by decreasing DLC layer roughness or increasing functional group ratio. The lubricant transfer can also be improved by increasing the number of hydroxyl within one lubricant molecule, when physically absorbed lubricant exists on the disk surface. However, the lubricant accumulation height on the disk surface can be increased by decreasing DLC layer roughness or increasing function group ratio on the DLC surface and hydroxyl number within one lubricant molecule simultaneously, resulting in the decreasing of slider flying stability. Therefore, considering the effects of lubricant transfer volume and the thickness of lubricant accumulation on the disk surface, it is better to decrease the DLC layer roughness to approximately 0.07 nm, increase the functional group ratio to about 80% and make the number of hydroxyl within one lubricant molecule less than eight.