Molecular　dynamics　simulations　are　used　to　study　the　boundary　lubrication　behaviors　of　squalane　lubricant　between　two　iron　wall　structures　during　shearing　at　different　pressures　and　temperatures.　Boundary　lubrication　models　with　a　smooth　iron　wall　and　a　nanostructured　iron　wall,　respectively,　are　constructed,　and　the　density　distribution　of　the　lubricating　film　and　the　velocity　distribution　in　the　shearing　process　are　analyzed.　The　mechanical　response　of　the　solid　wall　is　output,　and　the　friction　coefficient　is　calculated.　A　tribological　test　is　performed　with　a　UMT-2　tribometer　under　sliding　conditions　to　evaluate　the　reliability　of　the　simulation　method.　The　results　show　that　the　surface　nanostructure　has　a　significant　effect　on　the　film　thickness　and　delamination　of　the　lubricating　film　but　little　effect　on　the　velocity　distribution　of　the　lubricating　film.　The　nano　strip　groove　helps　to　reduce　the　friction　coefficient　of　the　boundary　lubrication　system.　©　2021　Author(s).