Phase‐field‐crystal method is applied to study deformation behavior in the ductile‐to‐brittle transition region of the nanoscale monocrack system in this work. The influence of temperature, crystal orientation angle, and crack shape on the deformation behavior is investigated. Temperature can induce fracture mode change, while crystal orientation angle and crack shape can only affect the specific evolutionary behavior. In the ductile region, if the orientation of a vertex is approximately aligned with a certain close‐packed direction, crack extends shortly in cleavage mode at this vertex, which means cleavage crack propagation can be promoted in a particular range of crystal orientation angle. Additionally, the influence of crack shape is achieved by varying the orientation relationship between crack and lattice structure. In the brittle region, crystal orientation angle impacts on the specific cleavage evolution process, and crack shape can promote or hinder plastic deformation by affecting stress concentration.