This paper deals with the description of a method for the measurement of the nanotribology properties and microscopic interfacial frictional behavior with Atomic Force Microscopy (AFM). AFM force-displacement curve is utilized to determine the nanotribology properties. The interfacial coefficient of frictional force can be derived from a serial of calculations. A well-defined contact area is measured to study the frictional force and friction stress. The roughness of contact surface influences the contact between friction and surface forces. The study of roughness parameters corresponds to evaluate the friction and the interfacial strengths. Local variation in micro/nano tribology is also measured. The measured surface topography (3D profiles) are then applied to determinate the potential energy in molecular dynamic (MD) method to study the atomic scale frictional interactions.