The　cardinal　issue　of　molecular-scale　design　of　asphalt　materials　is　the　properties　prediction　via　multi-scaled　molecular　simulation　which　consequently　provide　guidance　for　developing　modified　asphalt　with　certain　performance.　Main　methodologies　of　the　molecular-scale　design　include　quantum-mechanical　methods,　Monte　Carlo　methods,　and　molecular　dynamics　simulations.　This　review　provides　a　conclusion　on　the　material　design,　asphaltene　models,　bitumen　models,　and　the　application　of　quantum　mechanics　and　molecular　simulation.　It　focuses　on　simulation　and　calculation　methods　for　the　commonly　used　physical　and　mechanical　properties　of　modified　asphalt　materials,　and　the　relevant　researches.　©　2018,　Materials　Review　Magazine.　All　right　reserved.