This species was first formally described in 2006 by David Jones and given the name Bunochilus major (although initially the orthographical variant Bunochilus majus). The description was published in the journal Australian Orchid Research from a specimen collected along the Point Lookout Road from the Waterfall Way. In 2010, Gary Backhouse changed the name to Pterostylis major. The specific epithet (major) is a Latin word meaning large or great, referring to the larger size of this species compared to the similar Pterostylis longifolia.