Pterodactylus simus was named by Owen (1861). Its type specimen is CAMSM B54.428, a partial skull (Anterior portion of the rostrum), and it is a 3D body fossil. Its type locality is Cambridge Greensand [non-specific locality data], which is in an Albian open shallow subtidal marl in the West Melbury Marly Chalk Formation of the United Kingdom.

It was recombined as Criorhynchus simus by Owen (1874); it was recombined as Ornithocheirus simus by Seeley (1869), Seeley (1870), Unwin (2001), Unwin (2003), Rodrigues and Kellner (2013), Andres et al. (2014).