A magnetic Janus monolayer, a special type of material which has asymmetric arrangements of its surface at the nanoscale, has been shown to present rather exotic properties for applications in spintronics and its intersections. This review aims to offer a comprehensive review of the emergent physical properties of magnetic Janus monolayers and their van der Waals heterostructures from a theoretical point of view. The review starts by introducing the theoretical methodologies composed of the state-of-the-art methods and the challenges and limitations in validations for the descriptions of the magnetic ground states and thermodynamic properties in magnetic materials. The built-in polarization field induced physical phenomena of magnetic Janus monolayers are then presented. The tunable electronic and magnetic properties of magnetic Janus monolayer-based van der Waals heterostructures are discussed. Finally, the conclusions and future challenges in this field are prospected. This review serves as a complete summary of the two-dimensional magnetic Janus library and emergent electronic and magnetic properties in magnetic Janus monolayers and their heterostructures, and provides guidelines for the design of electronic and spintronic devices based on Janus materials.