Nano　materials　were　widely　used　because　of　their　unique　structures　and　properties,　and　nano　joining　technology　was　also　developed.　In　the　field　of　nanofabrication,　although　there　were　many　varieties　of　advanced　microscopy　methods,　it　was　difficult　to　observe　and　analyze　many　phenomenons　and　behaviors　of　nano　materials　by　experiments　due　to　the　restrictions　of　real-time　observation.　Molecular　dynamics　simulation　within　nanometer　spatial　scales　and　nanoseconds　time　scale　allowed　insight　into　molecular　motions　on　an　atomic　scale　since　it　was　consistent　with　the　time　and　spatial　scales　of　many　processes　in　nanofabrication.　Therefore,　it　was　feasible　to　use　molecular　dynamics　simulation　to　simulate　the　properties　of　nanomaterials　and　the　dynamic　behavior　of　atoms　in　the　nano　joining　processes.　Herein,　the　progresses　of　molecular　dynamics　simulation　of　nano-scale　materials,　including　nanomultilayers,　nanowires,　carbon　nanotubes　and　nanoparticles　in　the　nanojoining　processes,　as　well　as　applications　of　these　materials　for　joining　of　large　size　materials　were　reviewed.　Meanwhile　it　is　illustrated　that　the　simulation　results　are　in　good　agreement　with　the　experimental　ones.　The　existing　problems,　possible　solutions　and　development　trends　were　discussed.　©　2019,　China　Mechanical　Engineering　Magazine　Office.　All　right　reserved.